@MOLECULE 3-{2-[4-amino-3-(~125~i)iodophenyl]ethyl}-8-cyclopentyl-1-propyl-3,7-dihydro-1h-purine-2,6-dione 55 58 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 I -0.1423 2.6035 -0.0652 I 1 UNL1 -0.0090 2 O -2.1834 0.0696 2.7310 O.2 1 UNL1 -0.4776 3 O -3.4492 -2.4242 -0.8869 O.2 1 UNL1 -0.5083 4 N 0.7037 -0.8530 2.1271 N.ar 1 UNL1 -0.3009 5 N 1.1031 -2.3165 0.4394 N.ar 1 UNL1 -0.4573 6 N -1.2561 -2.5850 -0.2944 N.ar 1 UNL1 -0.4201 7 N -2.8272 -1.2190 0.9582 N.ar 1 UNL1 -0.5494 8 N 2.9020 1.8441 -1.1960 N.pl3 1 UNL1 -0.6227 9 C 3.1224 -1.4463 1.6966 C.3 1 UNL1 -0.1089 10 C 3.9745 -2.0566 0.5642 C.3 1 UNL1 -0.2514 11 C 3.5846 0.0248 1.7780 C.3 1 UNL1 -0.2767 12 C 5.3234 -1.3261 0.6375 C.3 1 UNL1 -0.2633 13 C 5.0600 0.0221 1.3387 C.3 1 UNL1 -0.2534 14 C 1.6671 -1.5522 1.4158 C.ar 1 UNL1 0.2725 15 C -0.5302 -1.1604 1.5517 C.ar 1 UNL1 -0.2770 16 C -0.2539 -2.0659 0.5005 C.ar 1 UNL1 0.3233 17 C -1.8539 -0.6880 1.8487 C.ar 1 UNL1 0.6315 18 C -0.9100 -3.1817 -1.5967 C.3 1 UNL1 -0.0375 19 C -2.5694 -2.0765 -0.1270 C.ar 1 UNL1 0.6977 20 C -4.2109 -0.7060 1.0650 C.3 1 UNL1 -0.0472 21 C -0.8782 -2.1318 -2.7321 C.3 1 UNL1 -0.3059 22 C -4.4098 0.5061 0.1379 C.3 1 UNL1 -0.2710 23 C 0.0927 -1.0403 -2.4158 C.ar 1 UNL1 -0.0523 24 C -5.8445 1.0138 0.2497 C.3 1 UNL1 -0.4367 25 C -0.3392 0.0855 -1.7160 C.ar 1 UNL1 -0.1104 26 C 1.4457 -1.1677 -2.7456 C.ar 1 UNL1 -0.0699 27 C 0.5744 1.0471 -1.2979 C.ar 1 UNL1 -0.1858 28 C 2.3532 -0.1865 -2.3799 C.ar 1 UNL1 -0.2712 29 C 1.9332 0.9367 -1.6352 C.ar 1 UNL1 0.2299 30 H 3.3543 -1.9731 2.6563 H 1 UNL1 0.1606 31 H 3.4884 -1.8906 -0.4181 H 1 UNL1 0.1638 32 H 4.0727 -3.1470 0.6687 H 1 UNL1 0.1437 33 H 3.4586 0.4430 2.7861 H 1 UNL1 0.1328 34 H 2.9894 0.6589 1.0906 H 1 UNL1 0.1652 35 H 5.7501 -1.1804 -0.3666 H 1 UNL1 0.1310 36 H 6.0607 -1.9206 1.2015 H 1 UNL1 0.1307 37 H 5.7300 0.1505 2.2038 H 1 UNL1 0.1305 38 H 5.2645 0.8678 0.6626 H 1 UNL1 0.1331 39 H 0.8282 -0.1967 2.8686 H 1 UNL1 0.3356 40 H -1.6680 -3.9674 -1.8266 H 1 UNL1 0.1630 41 H 0.0853 -3.6788 -1.4985 H 1 UNL1 0.1722 42 H -4.9219 -1.5232 0.8020 H 1 UNL1 0.1587 43 H -4.4039 -0.4244 2.1269 H 1 UNL1 0.1655 44 H -0.6186 -2.6377 -3.6833 H 1 UNL1 0.1571 45 H -1.9016 -1.7264 -2.8907 H 1 UNL1 0.1714 46 H -3.6952 1.3095 0.4047 H 1 UNL1 0.1527 47 H -4.1833 0.2222 -0.9083 H 1 UNL1 0.1480 48 H -6.5694 0.2433 -0.0378 H 1 UNL1 0.1434 49 H -6.0819 1.3313 1.2717 H 1 UNL1 0.1437 50 H -6.0093 1.8766 -0.4061 H 1 UNL1 0.1433 51 H -1.4029 0.1832 -1.4841 H 1 UNL1 0.1660 52 H 1.7916 -2.0510 -3.2832 H 1 UNL1 0.1555 53 H 3.4015 -0.2922 -2.6459 H 1 UNL1 0.1595 54 H 2.6371 2.7916 -1.0145 H 1 UNL1 0.2941 55 H 3.8177 1.7577 -1.5936 H 1 UNL1 0.2878 @BOND 1 44 21 1 2 52 26 1 3 45 21 1 4 26 23 ar 5 26 28 ar 6 21 23 1 7 21 18 1 8 53 28 1 9 23 25 ar 10 28 29 ar 11 40 18 1 12 25 51 1 13 25 27 ar 14 29 27 ar 15 29 8 1 16 18 41 1 17 18 6 1 18 55 8 1 19 27 1 1 20 8 54 1 21 47 22 1 22 3 19 2 23 31 10 1 24 50 24 1 25 35 12 1 26 6 19 ar 27 6 16 ar 28 19 7 ar 29 48 24 1 30 22 24 1 31 22 46 1 32 22 20 1 33 24 49 1 34 5 16 ar 35 5 14 ar 36 16 15 ar 37 10 12 1 38 10 32 1 39 10 9 1 40 12 36 1 41 12 13 1 42 38 13 1 43 42 20 1 44 7 20 1 45 7 17 ar 46 20 43 1 47 34 11 1 48 13 11 1 49 13 37 1 50 14 9 1 51 14 4 ar 52 15 17 ar 53 15 4 ar 54 9 11 1 55 9 30 1 56 11 33 1 57 17 2 2 58 4 39 1